Publication | Closed Access
A New Class of Superhalogen Based Anion Receptor in Li-Ion Battery Electrolytes
14
Citations
26
References
2019
Year
In the search for new additives (anion receptors) in Li-ion battery electrolytes especially for LiPF<sub>6</sub> and LiClO<sub>4</sub>, we have theoretically designed boron-based complexes by coupling with different heterocyclic ligands. The validation of the formation of modeled compounds involves reproduction of available experimentally reported absolute magnetic shielding and chemical shift values for different boron complexes. As compared to the commonly used tris(pentafluorophenyl) borane, our designed compounds suggest that the complexes like B[C<sub>2</sub>HBNO(CN)<sub>2</sub>]<sub>3</sub>, B[C<sub>2</sub>HBNS(CN)<sub>2</sub>]<sub>3</sub>, and B[C<sub>4</sub>H<sub>3</sub>BN(CN)<sub>2</sub>]<sub>3</sub> are promising additives.
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